NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
502417 |
2l9b   |
17161 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l9b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 200
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 4.5
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 7.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 17.575
_Stereo_assign_list.Total_e_high_states 453.222
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 16 ASN QD 181 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QB 127 no 100.0 100.0 0.716 0.716 0.000 12 5 no 0.051 0 0
1 18 LEU QD 27 no 100.0 99.7 4.471 4.485 0.014 42 31 no 0.221 0 0
1 20 GLN QE 180 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QB 60 no 30.0 100.0 0.003 0.003 0.000 24 7 no 0.000 0 0
1 21 LYS QD 200 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 21 LYS QE 172 no 70.0 20.5 0.001 0.005 0.004 6 6 no 0.137 0 0
1 21 LYS QG 111 no 90.0 93.7 0.409 0.436 0.028 15 8 no 0.525 0 1
1 22 PHE QB 45 yes 100.0 98.9 1.321 1.336 0.015 31 18 no 0.138 0 0
1 23 PRO QB 160 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 23 PRO QD 108 no 80.0 100.0 0.144 0.144 0.000 15 4 no 0.000 0 0
1 24 GLU QB 131 no 90.0 95.0 0.192 0.202 0.010 12 7 no 0.285 0 0
1 25 LEU QB 59 no 90.0 76.8 0.008 0.010 0.002 25 20 no 0.135 0 0
1 25 LEU QD 16 no 100.0 100.0 2.663 2.664 0.001 64 49 no 0.031 0 0
1 26 PRO QB 64 no 40.0 85.0 0.385 0.453 0.068 24 16 no 0.674 0 1
1 26 PRO QD 40 no 80.0 90.4 0.490 0.542 0.052 33 30 no 0.648 0 1
1 26 PRO QG 67 no 80.0 92.5 0.372 0.402 0.030 23 18 no 0.497 0 0
1 27 SER QB 177 no 70.0 7.1 0.006 0.090 0.084 4 4 no 0.721 0 1
1 28 GLY QA 138 no 70.0 91.3 0.044 0.049 0.004 11 7 no 0.118 0 0
1 29 ILE QG 141 no 100.0 99.1 0.002 0.002 0.000 10 3 no 0.108 0 0
1 30 ASP QB 150 no 90.0 99.9 0.001 0.001 0.000 9 2 no 0.079 0 0
1 31 VAL QG 21 no 100.0 99.8 6.252 6.261 0.010 54 25 no 0.208 0 0
1 32 ASN QB 114 no 70.0 83.2 1.074 1.291 0.217 15 9 no 0.835 0 3
1 32 ASN QD 148 no 100.0 0.0 0.000 0.030 0.030 10 10 no 0.542 0 1
1 33 ILE QG 199 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 ASN QD 173 no 100.0 0.0 0.000 0.009 0.009 5 0 no 0.207 0 0
1 35 MET QB 136 no 10.0 53.4 0.000 0.000 0.000 11 5 no 0.041 0 0
1 35 MET QG 166 no 90.0 99.9 0.049 0.049 0.000 7 4 no 0.542 0 1
1 38 PRO QB 99 no 30.0 12.5 0.006 0.047 0.041 18 13 no 0.352 0 0
1 38 PRO QD 78 no 40.0 23.5 0.004 0.019 0.015 20 9 no 0.299 0 0
1 38 PRO QG 72 no 50.0 99.4 0.187 0.188 0.001 22 16 no 0.086 0 0
1 40 MET QB 119 no 30.0 68.5 0.387 0.565 0.178 14 10 no 0.800 0 4
1 40 MET QG 135 no 70.0 43.2 0.005 0.011 0.006 11 5 no 0.197 0 0
1 41 MET QB 83 no 60.0 45.1 0.013 0.028 0.015 20 15 no 0.314 0 0
1 41 MET QG 87 no 50.0 93.0 0.068 0.073 0.005 19 10 no 0.203 0 0
1 42 ILE QG 57 no 100.0 99.8 0.647 0.648 0.001 25 15 no 0.086 0 0
1 43 SER QB 189 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 GLU QB 198 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 45 GLU QG 197 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 46 LEU QB 34 no 100.0 95.3 0.037 0.038 0.002 37 25 no 0.086 0 0
1 46 LEU QD 8 no 100.0 99.8 6.726 6.741 0.014 69 54 no 0.256 0 0
1 48 LYS QB 142 no 40.0 87.3 0.040 0.046 0.006 10 4 no 0.118 0 0
1 48 LYS QD 196 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 48 LYS QE 185 no 100.0 100.0 0.002 0.002 0.000 2 2 no 0.000 0 0
1 48 LYS QG 157 yes 100.0 92.9 0.105 0.113 0.008 8 3 no 0.283 0 0
1 49 LYS QB 167 no 100.0 99.7 0.039 0.039 0.000 7 5 no 0.624 0 1
1 49 LYS QD 125 no 80.0 100.0 0.158 0.158 0.000 13 8 no 0.000 0 0
1 49 LYS QE 174 no 80.0 29.6 0.032 0.109 0.076 5 5 no 0.760 0 2
1 49 LYS QG 139 no 60.0 80.3 0.901 1.122 0.221 11 9 no 0.845 0 3
1 50 PRO QB 120 no 80.0 100.0 0.046 0.046 0.000 14 11 no 0.000 0 0
1 50 PRO QD 86 no 100.0 100.0 1.351 1.351 0.000 19 10 no 0.008 0 0
1 50 PRO QG 163 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 51 LYS QB 102 no 100.0 10.2 0.008 0.078 0.070 17 14 no 0.657 0 1
1 51 LYS QE 184 no 40.0 29.7 0.038 0.127 0.089 2 2 no 0.235 0 0
1 51 LYS QG 105 no 100.0 89.5 1.830 2.045 0.215 16 8 no 0.000 0 0
1 52 GLU QB 169 no 100.0 100.0 0.396 0.396 0.000 6 3 no 0.000 0 0
1 52 GLU QG 195 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 53 VAL QG 52 no 100.0 96.5 8.298 8.596 0.298 27 14 no 0.845 0 4
1 54 GLN QB 35 no 100.0 73.0 0.585 0.802 0.217 36 29 no 0.779 0 2
1 54 GLN QE 80 no 50.0 89.5 0.188 0.210 0.022 20 10 no 0.264 0 0
1 54 GLN QG 51 no 100.0 99.6 0.698 0.701 0.003 28 20 no 0.115 0 0
1 55 LEU QB 71 no 100.0 61.9 0.321 0.518 0.197 22 15 no 0.845 0 3
1 55 LEU QD 58 no 100.0 98.2 11.867 12.080 0.213 25 17 yes 1.094 1 2
1 56 LYS QB 113 no 90.0 92.5 1.407 1.520 0.114 15 9 no 0.657 0 2
1 56 LYS QE 194 no 90.0 72.5 0.000 0.000 0.000 1 1 no 0.020 0 0
1 56 LYS QG 133 no 60.0 98.0 0.007 0.007 0.000 12 11 no 0.037 0 0
1 57 PHE QB 76 no 60.0 58.6 0.011 0.019 0.008 20 5 no 0.172 0 0
1 58 LEU QB 30 no 100.0 91.3 0.955 1.047 0.091 39 30 no 0.402 0 0
1 58 LEU QD 2 no 100.0 99.7 17.602 17.656 0.054 83 60 no 0.325 0 0
1 59 GLN QB 91 no 80.0 88.9 0.044 0.050 0.006 19 15 no 0.402 0 0
1 59 GLN QE 144 no 100.0 0.0 0.000 0.003 0.003 10 5 no 0.101 0 0
1 59 GLN QG 98 no 50.0 7.2 0.072 1.005 0.933 18 12 yes 1.411 5 6
1 60 LYS QB 156 no 90.0 94.9 0.079 0.083 0.004 8 3 no 0.446 0 0
1 60 LYS QE 179 no 70.0 23.0 0.097 0.423 0.325 3 3 no 0.630 0 1
1 60 LYS QG 129 no 70.0 74.7 0.233 0.312 0.079 12 6 no 0.739 0 4
1 61 PHE QB 93 yes 100.0 99.9 1.467 1.469 0.001 18 5 no 0.094 0 0
1 62 GLN QB 115 no 80.0 93.6 0.307 0.328 0.021 15 11 no 0.144 0 0
1 62 GLN QE 65 no 70.0 73.1 0.332 0.455 0.122 23 13 yes 0.920 0 8
1 62 GLN QG 73 no 80.0 54.9 0.231 0.420 0.189 22 17 no 0.776 0 1
1 63 GLU QB 176 no 20.0 100.0 0.002 0.002 0.000 4 3 no 0.000 0 0
1 64 TRP QB 107 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
1 66 ARG QB 77 no 100.0 100.0 0.863 0.863 0.000 20 7 no 0.004 0 0
1 66 ARG QG 92 no 70.0 76.7 0.071 0.093 0.022 18 5 no 0.887 0 1
1 68 HIS QB 106 no 100.0 98.4 0.371 0.377 0.006 15 4 no 0.234 0 0
1 69 PRO QD 100 no 100.0 96.2 0.175 0.182 0.007 17 8 no 0.000 0 0
1 69 PRO QG 147 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 70 GLU QB 143 no 70.0 100.0 0.023 0.023 0.000 10 5 no 0.000 0 0
1 70 GLU QG 134 no 50.0 43.6 0.063 0.145 0.082 11 5 no 0.721 0 1
1 71 ASP QB 75 no 70.0 73.6 0.099 0.135 0.036 20 5 no 0.672 0 1
1 74 SER QB 193 no 60.0 92.4 0.076 0.082 0.006 1 1 no 0.251 0 0
1 75 LEU QB 38 no 100.0 100.0 1.098 1.098 0.000 34 17 no 0.000 0 0
1 75 LEU QD 12 no 100.0 100.0 27.474 27.485 0.011 66 37 no 0.152 0 0
1 76 LEU QB 44 no 100.0 99.6 1.429 1.434 0.005 31 16 no 0.139 0 0
1 76 LEU QD 7 no 100.0 100.0 11.127 11.127 0.000 71 53 no 0.024 0 0
1 77 GLU QB 109 no 100.0 98.4 0.860 0.873 0.014 15 7 no 0.251 0 0
1 77 GLU QG 192 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 78 LEU QB 82 no 100.0 99.9 0.235 0.235 0.000 20 13 no 0.046 0 0
1 78 LEU QD 55 no 100.0 96.0 0.855 0.890 0.035 27 22 no 0.325 0 0
1 79 CYS QB 33 no 100.0 98.5 1.340 1.360 0.020 37 25 no 0.202 0 0
1 80 PRO QB 146 no 80.0 73.4 0.037 0.050 0.013 10 7 no 0.149 0 0
1 80 PRO QD 112 yes 100.0 95.8 1.101 1.149 0.048 15 9 no 0.300 0 0
1 80 PRO QG 162 no 100.0 100.0 0.046 0.046 0.000 8 6 no 0.300 0 0
1 81 GLN QB 132 no 70.0 100.0 0.010 0.010 0.000 12 9 no 0.000 0 0
1 81 GLN QE 153 no 90.0 100.0 0.162 0.162 0.000 9 6 no 0.000 0 0
1 81 GLN QG 28 no 90.0 77.4 2.568 3.319 0.751 42 35 yes 2.206 2 3
1 82 LEU QB 13 no 100.0 99.0 0.678 0.685 0.007 66 56 no 0.065 0 0
1 82 LEU QD 6 no 100.0 100.0 12.033 12.034 0.002 71 52 no 0.098 0 0
1 83 SER QB 39 no 90.0 94.4 1.709 1.811 0.102 33 21 no 0.820 0 1
1 84 PHE QB 121 no 100.0 100.0 0.774 0.774 0.000 13 1 no 0.038 0 0
1 85 VAL QG 15 no 100.0 100.0 7.446 7.447 0.001 64 46 no 0.089 0 0
1 88 GLU QG 175 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 89 LEU QB 24 no 100.0 98.9 3.161 3.195 0.034 47 32 no 0.236 0 0
1 89 LEU QD 4 no 100.0 100.0 22.314 22.314 0.001 75 59 no 0.056 0 0
1 90 LEU QB 29 no 80.0 82.7 0.010 0.012 0.002 41 40 no 0.069 0 0
1 90 LEU QD 3 no 100.0 99.6 11.541 11.585 0.044 78 63 no 0.192 0 0
1 91 LEU QB 47 no 100.0 100.0 0.802 0.802 0.000 30 26 no 0.026 0 0
1 91 LEU QD 11 no 100.0 100.0 12.042 12.047 0.004 68 53 no 0.083 0 0
1 93 ASN QB 53 no 80.0 13.5 0.046 0.338 0.292 27 16 yes 0.749 0 5
1 93 ASN QD 70 no 80.0 72.4 0.771 1.066 0.295 22 12 no 0.969 0 4
1 94 GLY QA 188 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 ILE QG 81 no 60.0 96.7 0.135 0.140 0.005 20 12 no 0.112 0 0
1 96 CYS QB 74 no 90.0 90.1 0.494 0.548 0.054 21 11 no 0.626 0 1
1 97 LYS QB 69 no 100.0 99.9 0.281 0.281 0.000 22 12 no 0.041 0 0
1 97 LYS QD 183 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 97 LYS QE 182 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 97 LYS QG 191 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 98 VAL QG 63 no 100.0 99.5 4.718 4.741 0.024 24 15 no 0.234 0 0
1 99 ASP QB 168 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.016 0 0
1 100 ASP QB 89 no 100.0 99.9 0.958 0.960 0.001 19 12 no 0.075 0 0
1 101 LEU QB 25 no 100.0 87.7 0.132 0.150 0.019 45 35 no 0.214 0 0
1 101 LEU QD 17 no 100.0 100.0 19.591 19.596 0.005 61 45 no 0.124 0 0
1 102 ILE QG 85 no 90.0 70.9 0.057 0.081 0.024 19 7 no 0.426 0 0
1 103 PRO QB 124 yes 100.0 99.0 0.416 0.420 0.004 13 7 no 0.135 0 0
1 103 PRO QD 84 no 100.0 100.0 0.342 0.342 0.000 19 7 no 0.000 0 0
1 103 PRO QG 161 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 104 LEU QB 31 no 100.0 96.6 2.719 2.814 0.095 38 31 no 0.350 0 0
1 104 LEU QD 20 no 100.0 97.9 19.293 19.711 0.419 55 29 no 0.563 0 1
2 6 GLU QB 164 no 70.0 0.6 0.001 0.196 0.195 7 1 no 0.775 0 3
2 7 LEU QB 50 no 100.0 99.9 0.604 0.605 0.000 29 20 no 0.065 0 0
2 7 LEU QD 1 no 100.0 99.7 24.523 24.596 0.073 88 49 no 0.648 0 1
2 8 PRO QB 101 no 70.0 90.8 1.258 1.385 0.128 17 11 no 0.626 0 3
2 8 PRO QD 61 no 100.0 99.9 0.803 0.804 0.001 24 14 no 0.066 0 0
2 8 PRO QG 66 no 30.0 14.5 0.108 0.744 0.636 23 16 yes 1.716 3 6
2 11 VAL QG 23 no 100.0 98.9 3.818 3.859 0.041 50 37 no 0.325 0 0
2 12 LEU QB 54 no 100.0 97.6 0.002 0.002 0.000 27 19 no 0.118 0 0
2 12 LEU QD 22 no 100.0 100.0 8.267 8.269 0.002 54 43 no 0.076 0 0
2 13 ASP QB 190 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 14 LEU QB 46 no 100.0 100.0 0.971 0.971 0.000 30 24 no 0.000 0 0
2 14 LEU QD 14 no 100.0 99.1 19.084 19.249 0.165 65 39 no 0.760 0 2
2 15 LEU QB 36 yes 100.0 97.4 0.752 0.773 0.020 36 32 no 0.174 0 0
2 15 LEU QD 9 no 100.0 100.0 13.829 13.830 0.002 69 58 no 0.074 0 0
2 16 SER QB 62 no 70.0 7.9 0.083 1.051 0.968 24 15 no 0.747 0 6
2 17 VAL QG 26 no 100.0 98.4 8.029 8.163 0.134 42 29 no 0.743 0 2
2 18 ILE QG 104 no 90.0 92.9 0.084 0.091 0.006 16 7 no 0.557 0 1
2 19 PRO QB 68 no 50.0 22.9 0.080 0.348 0.268 22 10 yes 0.770 0 5
2 19 PRO QD 49 no 100.0 98.6 1.606 1.629 0.023 29 16 no 0.299 0 0
2 19 PRO QG 90 no 70.0 93.1 0.645 0.693 0.048 19 14 no 0.296 0 0
2 20 LYS QB 118 yes 100.0 97.8 0.896 0.916 0.021 14 6 no 0.238 0 0
2 20 LYS QE 165 no 100.0 0.0 0.000 0.001 0.001 7 3 no 0.082 0 0
2 20 LYS QG 116 no 20.0 61.4 0.036 0.059 0.023 14 4 no 0.477 0 0
2 21 ARG QB 149 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
2 21 ARG QD 145 no 10.0 99.9 0.035 0.035 0.000 10 6 no 0.014 0 0
2 21 ARG QG 137 no 40.0 99.5 0.032 0.032 0.000 11 6 no 0.038 0 0
2 22 GLN QE 171 no 100.0 100.0 0.007 0.007 0.000 6 4 no 0.198 0 0
2 22 GLN QG 103 no 100.0 93.5 0.005 0.006 0.000 16 7 no 0.209 0 0
2 23 TYR QB 79 no 100.0 100.0 0.158 0.158 0.000 20 10 no 0.000 0 0
2 24 PHE QB 123 no 30.0 72.4 0.091 0.126 0.035 13 5 yes 1.097 1 1
2 25 ASN QD 178 yes 100.0 100.0 0.222 0.222 0.000 3 1 no 0.019 0 0
2 27 ASN QB 130 no 30.0 56.6 0.001 0.001 0.001 12 7 no 0.083 0 0
2 27 ASN QD 170 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.090 0 0
2 28 LEU QD 41 no 100.0 79.7 4.553 5.709 1.156 32 19 no 0.238 0 0
2 29 LEU QB 43 no 100.0 99.9 0.121 0.121 0.000 32 23 no 0.022 0 0
2 29 LEU QD 18 no 100.0 99.9 23.165 23.190 0.025 57 38 no 0.227 0 0
2 30 ASP QB 126 no 30.0 60.7 0.087 0.143 0.056 12 3 no 0.563 0 1
2 32 GLN QB 154 no 90.0 84.9 0.087 0.102 0.015 9 8 no 0.000 0 0
2 32 GLN QE 152 no 50.0 26.5 0.010 0.037 0.027 9 6 no 0.341 0 0
2 32 GLN QG 88 no 100.0 80.3 1.510 1.879 0.369 19 11 no 0.218 0 0
2 33 LYS QB 128 no 100.0 100.0 0.069 0.069 0.000 12 6 no 0.000 0 0
2 33 LYS QE 187 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 33 LYS QG 117 no 70.0 49.5 0.742 1.499 0.757 14 6 yes 1.026 2 14
2 34 LEU QB 42 no 100.0 98.9 0.731 0.740 0.008 32 20 no 0.172 0 0
2 34 LEU QD 5 no 100.0 99.7 33.507 33.593 0.086 74 57 no 0.325 0 0
2 35 VAL QG 19 no 100.0 99.6 4.050 4.067 0.017 56 35 no 0.187 0 0
2 36 ASN QB 94 no 70.0 29.2 0.198 0.676 0.478 18 9 yes 0.835 0 7
2 36 ASN QD 95 no 80.0 60.8 2.025 3.330 1.305 18 10 yes 2.060 2 10
2 37 PHE QB 122 no 100.0 99.9 2.412 2.414 0.002 13 5 no 0.099 0 0
2 38 LEU QB 32 no 100.0 100.0 1.465 1.466 0.001 37 22 no 0.052 0 0
2 38 LEU QD 10 no 100.0 100.0 14.375 14.376 0.001 68 45 no 0.056 0 0
2 39 ASN QB 110 no 60.0 41.6 0.465 1.118 0.653 15 8 yes 1.414 4 5
2 39 ASN QD 96 no 70.0 50.3 1.474 2.933 1.459 18 11 yes 1.117 2 3
2 40 ASP QB 140 yes 90.0 76.4 1.082 1.417 0.335 10 3 no 0.335 0 0
2 41 GLN QB 56 no 100.0 99.5 0.001 0.001 0.000 26 10 no 0.063 0 0
2 41 GLN QE 151 no 80.0 94.7 0.189 0.199 0.011 9 4 no 0.040 0 0
2 41 GLN QG 186 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
2 42 VAL QG 37 no 100.0 99.6 6.262 6.285 0.023 34 16 no 0.311 0 0
2 43 GLU QB 155 no 100.0 99.9 1.042 1.043 0.001 8 2 no 0.052 0 0
2 43 GLU QG 159 no 80.0 5.9 0.009 0.155 0.146 8 5 no 0.776 0 1
2 44 ILE QG 97 no 100.0 98.6 0.565 0.572 0.008 18 12 no 0.152 0 0
2 45 PRO QB 158 no 30.0 11.0 0.112 1.012 0.900 8 4 yes 1.031 1 4
2 45 PRO QD 48 no 100.0 96.9 0.332 0.342 0.011 29 13 no 0.157 0 0
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